Search results for "VIBRATION"
showing 10 items of 823 documents
A two-component model for the 2260cm−1 infrared absorption band in electron irradiated amorphous SiO2
2011
Abstract We report an experimental study by infrared absorption (IR) measurements focused on the effects of electron irradiation in the dose range from 1.2 × 10 3 kGy to 5 × 10 6 kGy on the intrinsic band peaked at 2260 cm − 1 in amorphous silicon dioxide (a-SiO 2 ) materials. This IR band is particularly relevant as it is assigned to an overtone of the strong asymmetric stretching vibration of Si–O–Si bridges and consequently it is intimately related to the Si–O–Si bond angle distribution. In a recent work we have shown that structural modifications induced by irradiation take place through the nucleation of confined high-defective and densified regions statistically dispersed into the w…
Regional Susceptibility in VCD Spectra to Dynamic Molecular Motions
2018
Experimental and theoretical studies of the vibrational circular dichroism (VCD) spectrum of 3-methyl-1-(methyldiphenlsilyl)-1-phenylbutan-1-ol, whose absolute configuration is key to elucidating the Brook rearrangement of tertiary benzylic α-hydroxylsilanes, are presented. It is found that the entire OH-bending region in this spectrum—a region that provides important marker bands—cannot be reproduced at all by standard theoretical approaches even though other regions are well described. Using a novel approach to disentangle contributions to the rotational strength of these bands, internal coordinates are identified that critically influence the appearance of this part of the spectrum. We s…
Vibrational Sum Frequency Generation Spectroscopy of the Water Liquid–Vapor Interface from Density Functional Theory-Based Molecular Dynamics Simulat…
2013
International audience; The vibrational sum frequency generation (VSFG) spectrum of the water liquid-vapor (LV) interface is calculated using density functional theory-based molecular dynamics simulations. The real and imaginary parts of the spectrum are in good agreement with the experimental data, and we provide an assignment of the SFG bands according to the dipole orientation of the interfacial water molecules. We use an instantaneous definition of the surface, which is more adapted to the study of interfacial phenomena than the Gibbs dividing surface. By calculating the vibrational (infrared, Raman) properties for interfaces of varying thickness, we show that the bulk spectra signature…
Infrared and Raman spectroscopy of WO3 and CdWO4
2001
Abstract Infrared reflection and Raman spectroscopy have been applied to study the vibrational modes of tungsten trioxide (WO 3 ) and cadmium tungstate (CdWO 4 ). Kramers–Kronig relations are employed to yield the refractive index as well as TO and LO functions of these materials at frequencies from 50 to 1200 cm −1 . The symmetry of the vibrations of CdWO 4 is reported.
Über gemischte bindungen in der IV. Hauptgruppe
1984
Abstract The reaction of Ph 3 PbLi with Ph 3 SnCl or Ph 3 GeCl gives Ph 3 PbSnPh 3 and Ph 2 PbGePh 3 , respectively; there is no reaction with Ph 3 SiCl. Ph 3 SiLi reacts with Ph 3 PbCl to form a regular 1 : 1 Pb 2 Ph 6 · Si 2 Ph 6 phase. The compounds have been investigated by mass, NMR and vibrational spectra: 207 Pb NMR chemical shifts with respect to PbMe 2 −79.8 (Pb 2 Ph 6 ), −256.5 (Ph 3 PbSnPh 3 ), −271.5 ppm (Ph 3 PbGePh 3 ); stretching vibrations 112 (PbPb), 125 (PbSn), 138 cm −1 (PbGe). The crystal structures have been determined and refined to R = 0.061 (Ph 3 PbSnPh 3 , −40°C), 0.053 (Ph 3 PbGePh 3 , −50°C), 0.068 (Pb 2 Ph 6 · Si 2 Ph 6 , 20°C); bond lengths 285 (PbPb),…
Stability of FeVO4-II under Pressure: A First-Principles Study
2022
In this work, we report first-principles calculations to study FeVO4 in the CrVO4 -type (phase II) structure under pressure. Total-energy calculations were performed in order to analyze the structural parameters, the electronic, elastic, mechanical, and vibrational properties of FeVO4 -II up to 9.6 GPa for the first time. We found a good agreement in the structural parameters with the experimental results available in the literature. The electronic structure analysis was complemented with results obtained from the Laplacian of the charge density at the bond critical points within the Quantum Theory of Atoms in Molecules methodology. Our findings from the elastic, mechanic, and vibrational p…
On the electronic coupling of the C=O stretching vibrations in Cl(2)Pt(malonate)(-).
2001
Ab initio calculations on the complex Cl(2)Pt(malonate)(-) have been performed to estimate the magnitude and the source of the splitting between the symmetric and antisymmetric C=O stretches. It is shown that a large part of the splitting can result from pure electronic coupling mediated via the pi-structure of the ligand. Calculations have also been performed on the free ligand malonate(-) and the neutral malonaldehyde that show decreasing electronic coupling, which is consistent with the decreasing resonance stabilization. A simple effective C=O interaction potential has been produced for Cl(2)Pt(malonate)(-) that is used to estimate the electronic splitting of the 1600 cm(-1) IR band to …
Experimental Study of Vibrations in Face Milling Cutting
2014
The paper consists of a research in designing and experimental analysis using a face milling cutter with round inserts. A general model for the new cutter is proposed taking into consideration multiple aspects regarding monitoring and controling the milling process. A comparison of measured vibrations when cutting with different parameters for two constructions of the milling head is presented. The objective of this vibration comparison is to verify wether the new design behaves in similar way with the classic and proven concept of insert clamping using a central screw.
Assessment of Osstell ISQ's reliability for implant stability measurement: a cross-sectional clinical study
2013
Resonance frequency analysis (RFA) allows assess implant stability by measuring implant oscillation frequency on the bone. RFA is an objective and non-invasive method for implant stability measurement, although scarce evidence has been provided so far on its reliability. Objectives: Assess the Osstell ISQ system's reliability (i.e., its measurement reproducibility and repeatability) by means of the intraclass correlation coefficient (ICC) as statistical method. Study Desing: Implants stability registers were completed by means of Osstell ISQ on 85 implants on 23 patients. Six measurements were completed on each implant by means of two different SmartPegs (types I and II); that is, three con…
High-resolution FTIR spectra analysis of sulfur dioxide isotopologues
2019
In this thesis we considered the spectral properties of the sulfur dioxide. The experimental FTIR spectra of numerous sulfur dioxide isotopologues, 32S16O2, 34S16O2, 32S18O2 and 32S16O18O, were first recorded in the regions of fundamental, «hot», combination and overtone bands. The wide variability of the experimental conditions gave possibility to observe and identify for the first time transitions be¬ longing to the following of ro-vibrational bands: 3v2, 3v2 - v2, 2v2 - v2 bands of 32S16O2; 2v2 - v2 band of 34S16O2; v1 + v2, v2 + v3, v1 + v3, 2v1, 2v3 bands of 32S18O2; v1, v3, 2v1, v1 + v3, 2v3 bands of 32S16O18O. The inverse spectroscopic problems were solved for the studied states with…